resolved failing unit test, test was failing because it was looking for the ICrystal in the wrong place
resolving failing unit test in MDMoleculeTest, the MDMoleculeCustomizer invokes storeAtomData() on it's own which however the core module also invokes this method via (storeData) at the end. This resolution simply cleans up the existing data once the atoms or bonds have been stored. Invoking the method again does not store the atoms twice.